2-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-3-carbonitrile

• ChemBase编号: 737977
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)c1c(C#N)cccn1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ncccc1C#N
• InChI: InChI=1S/C22H24N4O/c1-27-18-6-4-15(5-7-18)19-14-26(22-17(13-23)3-2-10-24-22)20-16-8-11-25(12-9-16)21(19)20/h2-7,10,16,19-21H,8-9,11-12,14H2,1H3/t19-,20+,21+/m0/s1
• InChIKey: WQHVQUPEYHHWMK-PWRODBHTSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyridine-3-carbonitrile
• 别名: 2-[(3R*,3aR*,7aR*)-3-(4-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.24258813
• LogD (pH = 7.4): 1.9986557
• Log P: 3.0934782
• 摩尔折射率: 105.8763 cm^3
• 极化性: 40.3509 Å^3
• 极化表面积: 52.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.23
• LOG S: -3.84
• 极化表面积: 52.39 Å^2
• 可自由旋转的化学键: 3